1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

C26H34N2O3S — CID 13335802

IUPAC1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCCN(C)C2CCCCC2)c(C2Sc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C26H34N2O3S/c1-19(29)28-23-12-7-8-13-25(23)32-26(28)22-18-21(30-3)14-15-24(22)31-17-9-16-27(2)20-10-5-4-6-11-20/h7-8,12-15,18,20,26H,4-6,9-11,16-17H2,1-3H3
InChIKeyIWKCKEQQVNDKCP-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.89
Rot. Bonds8

About 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 13335802) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID13335802
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCOc1ccc(OCCCN(C)C2CCCCC2)c(C2Sc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C26H34N2O3S/c1-19(29)28-23-12-7-8-13-25(23)32-26(28)22-18-21(30-3)14-15-24(22)31-17-9-16-27(2)20-10-5-4-6-11-20/h7-8,12-15,18,20,26H,4-6,9-11,16-17H2,1-3H3
InChIKeyIWKCKEQQVNDKCP-UHFFFAOYSA-N
XLogP5.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 13335767
2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 54554250
1-[2-[5-methoxy-2-[4-[2-(3,4,5-trimethoxyphenyl)ethylamino]butoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 14089108
(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 70418417
4-[2-(3-acetyl-2H-1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 13335902
1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one
CID 144714686
1-[6-chloro-2-[2-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]ethoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone
CID 69013065
2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14099003
2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718977
2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14098985
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
[2-(3-acetyl-6-chloro-2H-1,3-benzothiazol-2-yl)-4-methoxyphenyl] (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 58700770

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone (CID 13335802) is 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is COc1ccc(OCCCN(C)C2CCCCC2)c(C2Sc3ccccc3N2C(C)=O)c1.
What is the InChIKey of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is IWKCKEQQVNDKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-19(29)28-23-12-7-8-13-25(23)32-26(28)22-18-21(30-3)14-15-24(22)31-17-9-16-27(2)20-10-5-4-6-11-20/h7-8,12-15,18,20,26H,4-6,9-11,16-17H2,1-3H3.
What are the key properties of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 454.64 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 13335802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).